| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266220
Max Phase: Preclinical
Molecular Formula: C34H52O10
Molecular Weight: 620.78
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(OC/C=C\COC3O[C@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
Standard InChI: InChI=1S/C34H52O10/c1-19-9-11-25-21(3)27(37-29-33(25)23(19)13-15-31(5,39-29)41-43-33)35-17-7-8-18-36-28-22(4)26-12-10-20(2)24-14-16-32(6)40-30(38-28)34(24,26)44-42-32/h7-8,19-30H,9-18H2,1-6H3/b8-7-/t19-,20-,21-,22-,23+,24+,25+,26+,27?,28?,29+,30+,31-,32-,33-,34-/m1/s1
Standard InChI Key: FYPHPAIHOJTHRN-ADLSGRDVSA-N
Associated Targets(Human)
KB 17409 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 620.78 | Molecular Weight (Monoisotopic): 620.3560 | AlogP: 5.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.30 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.32 | CX LogD: 7.32 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.26 | Np Likeness Score: 1.88 |
References
| 1. Fröhlich T, Çapcı Karagöz A, Reiter C, Tsogoeva SB.. (2016) Artemisinin-Derived Dimers: Potent Antimalarial and Anticancer Agents., 59 (16): [PMID:27010926] [10.1021/acs.jmedchem.5b01380] |
Source
Source(1):